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CAS 1217859-58-9 (S)-3-(3-chlorophenyl)-beta-alaninol HCl molecular structure lightbox
CAS RN: 1217859-58-9

(S)-3-(3-chlorophenyl)-beta-alaninol HCl

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250906 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-024558
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1217859-58-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1217859-58-9 / (3S)-3-amino-3-(3-chlorophenyl)propan-1-ol;hydrochloride

Standard CAS: 1217859-58-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217859-58-9
Multi CAS
No
Molecular Formula
C9H13Cl2NO
Molecular Weight
222.110000
Exact Mass
221.037419
SMILES
C1=CC(=CC(=C1)Cl)[C@H](CCO)N.Cl
InChI
InChI=1S/C9H12ClNO.ClH/c10-8-3-1-2-7(6-8)9(11)4-5-12;/h1-3,6,9,12H,4-5,11H2;1H/t9-;/m0./s1
InChIKey
CLPPADMTIIQGRP-FVGYRXGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
57.33
TPSA
46.25

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
2.14
Consensus LogP
2.06
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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